N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide

C15H22BF2NO4S — CID 51034690

IUPACN-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H22BF2NO4S/c1-6-9-24(20,21)19-11-8-7-10(17)12(13(11)18)16-22-14(2,3)15(4,5)23-16/h7-8,19H,6,9H2,1-5H3
InChIKeyJKPZNQBOXNCTMJ-UHFFFAOYSA-N
MW361.22 g/mol
LogP2.42
Rot. Bonds5

About N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide (PubChem CID 51034690) has the molecular formula C15H22BF2NO4S and a molecular weight of 361.22 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
PubChem CID51034690
Molecular FormulaC15H22BF2NO4S
Molecular Weight361.22 g/mol
Exact Mass361.13
IUPAC NameN-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H22BF2NO4S/c1-6-9-24(20,21)19-11-8-7-10(17)12(13(11)18)16-22-14(2,3)15(4,5)23-16/h7-8,19H,6,9H2,1-5H3
InChIKeyJKPZNQBOXNCTMJ-UHFFFAOYSA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 53419003
N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 144731943
N-(2,4-difluoro-3-propan-2-ylphenyl)propane-1-sulfonamide
CID 166951325
N-(2,4-difluoro-3-methanehydrazonoylphenyl)propane-1-sulfonamide
CID 168530000
N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 153316994
N-(2-fluorophenyl)propane-1-sulfonamide
CID 60640812
N-(2-fluoro-5-methylphenyl)propane-1-sulfonamide
CID 60641408
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
1,1-difluoro-N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 164658412
3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide
CID 171591281
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide (CID 51034690) is N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The InChIKey is JKPZNQBOXNCTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BF2NO4S/c1-6-9-24(20,21)19-11-8-7-10(17)12(13(11)18)16-22-14(2,3)15(4,5)23-16/h7-8,19H,6,9H2,1-5H3.
What are the key properties of N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide has a molecular weight of 361.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 51034690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).